Molecule card · MolClass #33256

24840814

24840814: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24840814Antifungal Pump Inhibitors · compound_name
MolClass ID: 33256
InChIKey: YXKDUPCQAJHYCS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1c3nnc2c4ccccc4(c(C)nn23))S(=O)(=O)N5CCN(CCO)CC5
Standard InChI: InChI=1S/C23H26N6O3S/c1-16-7-8-18(33(31,32)28-11-9-27(10-12-28)13-14-30)15-21(16)23-25-24-22-20-6-4-3-5-19(20)17(2)26-29(22)23/h3-8,15,30H,9-14H2,1-2H3
Stored Murcko scaffold: n1nc2c3ccccc3cnn2c1-c4cccc(SN5CCNCC5)c4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

861038#44876
7964880#48620

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.935; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24840814